ethyl 2-phenylmethoxyazepane-1-carboxylate

C16H23NO3 — CID 141418493

IUPACethyl 2-phenylmethoxyazepane-1-carboxylate
SMILESCCOC(=O)N1CCCCCC1OCc1ccccc1
InChIInChI=1S/C16H23NO3/c1-2-19-16(18)17-12-8-4-7-11-15(17)20-13-14-9-5-3-6-10-14/h3,5-6,9-10,15H,2,4,7-8,11-13H2,1H3
InChIKeyNQKZEPUJXNQMEZ-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.56
Rot. Bonds4

About ethyl 2-phenylmethoxyazepane-1-carboxylate

ethyl 2-phenylmethoxyazepane-1-carboxylate (PubChem CID 141418493) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is ethyl 2-phenylmethoxyazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-phenylmethoxyazepane-1-carboxylate
PubChem CID141418493
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nameethyl 2-phenylmethoxyazepane-1-carboxylate
SMILESCCOC(=O)N1CCCCCC1OCc1ccccc1
InChIInChI=1S/C16H23NO3/c1-2-19-16(18)17-12-8-4-7-11-15(17)20-13-14-9-5-3-6-10-14/h3,5-6,9-10,15H,2,4,7-8,11-13H2,1H3
InChIKeyNQKZEPUJXNQMEZ-UHFFFAOYSA-N
XLogP3.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[(4-methylphenyl)methoxy]piperidine-1-carboxylic acid
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benzyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
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ethyl 2-methyl-3-phenylmethoxypyrrolidine-1-carboxylate
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benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
ethyl 2-phenylpiperidine-1-carboxylate
CID 12791774
1-O-benzyl 3-O-ethyl (2S,3R)-2-methylpiperidine-1,3-dicarboxylate
CID 124582434
ethyl 2-ethoxypyrrolidine-1-carboxylate
CID 10976224
benzyl (2S)-2-cyanopiperidine-1-carboxylate
CID 27281979
benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenylmethoxyazepane-1-carboxylate?
The IUPAC name of ethyl 2-phenylmethoxyazepane-1-carboxylate (CID 141418493) is ethyl 2-phenylmethoxyazepane-1-carboxylate.
What is the SMILES notation for ethyl 2-phenylmethoxyazepane-1-carboxylate?
The canonical SMILES for ethyl 2-phenylmethoxyazepane-1-carboxylate is CCOC(=O)N1CCCCCC1OCc1ccccc1.
What is the InChIKey of ethyl 2-phenylmethoxyazepane-1-carboxylate?
The InChIKey is NQKZEPUJXNQMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-2-19-16(18)17-12-8-4-7-11-15(17)20-13-14-9-5-3-6-10-14/h3,5-6,9-10,15H,2,4,7-8,11-13H2,1H3.
What are the key properties of ethyl 2-phenylmethoxyazepane-1-carboxylate?
ethyl 2-phenylmethoxyazepane-1-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenylmethoxyazepane-1-carboxylate is sourced from PubChem (CID 141418493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).